| Literature DB >> 18537411 |
Abstract
We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We first show how to implement constant-potential, Dirichlet boundary conditions by introducing extra Monte Carlo moves to the algorithm. Second, we show the interest of the algorithm for studying systems which require anisotropic electrostatic boundary conditions for simulating planar geometries such as membranes.Year: 2008 PMID: 18537411 DOI: 10.1063/1.2918365
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488